N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C15H18N2O — CID 113477489

IUPACN-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESC#CCC(C)NC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C15H18N2O/c1-3-5-11(2)17-15(18)14-7-4-6-12-10-16-9-8-13(12)14/h1,4,6-7,11,16H,5,8-10H2,2H3,(H,17,18)
InChIKeyYOMXRADVPPKZNX-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.47
Rot. Bonds3

About N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 113477489) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID113477489
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC NameN-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESC#CCC(C)NC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C15H18N2O/c1-3-5-11(2)17-15(18)14-7-4-6-12-10-16-9-8-13(12)14/h1,4,6-7,11,16H,5,8-10H2,2H3,(H,17,18)
InChIKeyYOMXRADVPPKZNX-UHFFFAOYSA-N
XLogP1.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426618
N-(2-methylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558421
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558682
N-[1-(furan-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558050
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 113426614
N-[2-(3-methylbutoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558476
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061
2-cyclopropyl-2-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)acetic acid
CID 104558521
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
CID 104558852
N-(6-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557960
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558339
3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide
CID 113476869

Frequently Asked Questions

What is the IUPAC name of N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 113477489) is N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is C#CCC(C)NC(=O)c1cccc2c1CCNC2.
What is the InChIKey of N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is YOMXRADVPPKZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-3-5-11(2)17-15(18)14-7-4-6-12-10-16-9-8-13(12)14/h1,4,6-7,11,16H,5,8-10H2,2H3,(H,17,18).
What are the key properties of N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 242.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 113477489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).